2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid

C10H18O5S — CID 79425469

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-3-4-10(2,9(12)13)7-5-16(14,15)6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeySKDXZSXQTOGNLI-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.28
Rot. Bonds4

About 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid (PubChem CID 79425469) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
PubChem CID79425469
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H18O5S/c1-3-4-10(2,9(12)13)7-5-16(14,15)6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeySKDXZSXQTOGNLI-UHFFFAOYSA-N
XLogP0.28
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid (CID 79425469) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid is CCCC(C)(C(=O)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid?
The InChIKey is SKDXZSXQTOGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-3-4-10(2,9(12)13)7-5-16(14,15)6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid is sourced from PubChem (CID 79425469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).